Calcitroic Acid (D3)

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Properties Simple | Detailed

Formula C23H34O4
IUPAC Name (3r)-3-[(1r,3as,4e,7ar)-4-[(2e)-2-[(3s,5r)-3,5-dihydroxy-2-methylene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]butanoic acid
Molecular Mass 374.514 g·mol−1
Heat of Formation -820.7 ± 16.7 kJ·mol−1
Dipole Moment 1.89 ± 1.08 D
Volume 475.9 Å 3
Surface Area 398.35 Å 2
HOMO Energy -8.72 ± 0.55 eV
LUMO Energy -0.11 ± eV
Point Group Symmetry C1
Synonyms
  • (3r)-3-[(1r,3as,4e,7ar)-4-[(2e)-2-[(3s,5r)-3,5-dihydroxy-2-methylene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]butanoic acid
  • (3r)-3-[(1r,3as,4e,7ar)-4-[(2e)-2-[(3s,5r)-3,5-dihydroxy-2-methylene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]butyric acid
  • (3r)-3-[(1r,3as,4e,7ar)-4-[(2e)-2-[(3s,5r)-3,5-dihydroxy-2-methylenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]butanoic acid
  • (3r)-3-[(1r,3as,4e,7ar)-4-[(2e)-2-[(3s,5r)-3,5-dihydroxy-2-methylidene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]butanoic acid
  • (3r)-3-[(1r,3as,4e,7ar)-4-[(2e)-2-[(3s,5r)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]butanoic acid
InChIKey MBLYZRMZFUWLOZ-WLWRUGSRSA-N
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